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CHEBI:91126 - 2-trans,4-trans-xanthoxin

ChEBI IDCHEBI:91126
ChEBI Name2-trans,4-trans-xanthoxin
Stars
ASCII Name2-trans,4-trans-xanthoxin
DefinitionAn apo carotenoid sesquiterpenoid that is xanthoxin in which the double bonds at positions 2 and 4 have E (trans) configuration.
Last Modified8 April 2016
Submitternhn
DownloadsMolfile
FormulaC15H22O3
Net Charge0
Average Mass250.338
Monoisotopic Mass250.15689
SMILES[H]C(=O)/C=C(C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
InChIInChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15-/m0/s1
InChIKeyZTALKMXOHWQNIA-LVMPZUNDSA-N
Species of MetaboliteComponentSourceComments
Pueraria montana (ncbitaxon:132459) leaf (BTO:0000713) PubMed (12809718)
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
2-trans,4-trans-xanthoxin (CHEBI:91126) has role plant growth retardant (CHEBI:35219)
2-trans,4-trans-xanthoxin (CHEBI:91126) has role plant metabolite (CHEBI:76924)
2-trans,4-trans-xanthoxin (CHEBI:91126) is a apo carotenoid sesquiterpenoid (CHEBI:36758)
2-trans,4-trans-xanthoxin (CHEBI:91126) is a enal (CHEBI:51688)
2-trans,4-trans-xanthoxin (CHEBI:91126) is a epoxide (CHEBI:32955)
IUPAC Name 
(2E,4E)-5-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]-3-methylpenta-2,4-dienal
Synonyms  Source
2E,4E-xanthoxinSUBMITTER
trans,trans-XanthoxinKNApSAcK
(E,E)-xanthoxinChEBI
UniProt Name  Source
2-trans,4-trans-xanthoxinUniProt
Manual XrefsDatabases
C00037925KNApSAcK
CPD-14384MetaCyc
Registry NumbersSources
Reaxys:4353854Reaxys
CAS:28874-44-4KNApSAcK
Citations